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ENAMINE-ZINC06586312

 MMsINC code: MMs01678396
Type: Neutral
Formula: C22H36N3O3S+
SMILES:   S(=O)(=O)(N1CC[NH+](CC1)CC(=O)N1CCCCC1C)c1ccc(cc1)C(CC)C
InChI:   InChI=1/C22H35N3O3S/c1-4-18(2)20-8-10-21(11-9-20)29(27,28)24-15-13-23(14-16-24)17-22(26)25-12-6-5-7-19(25)3/h8-11,18-19H,4-7,12-17H2,1-3H3/p+1/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.614 g/mol  logS: -4.4883  SlogP: 1.4903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11678  Sterimol/B1: 2.1363  Sterimol/B2: 3.80102  Sterimol/B3: 3.94267
  Sterimol/B4: 10.1551  Sterimol/L: 15.9368 
 
 Surface and Volume Properties
  Accessible surface: 663.339  Positive charged surface: 509.711  Negative charged surface: 153.628  Volume: 427.125
  Hydrophobic surface: 534.859  Hydrophilic surface: 128.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01678397
ENAMINE-ZINC06586312